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	hartrees
Energy at 0K	-1149.675756
Energy at 298.15K	-1149.679964
HF Energy	-1148.559457
Nuclear repulsion energy	446.659223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3283	3087	0.00
2	A_g	1679	1579	0.00
3	A_g	1202	1130	0.00
4	A_g	1150	1081	0.00
5	A_g	769	724	0.00
6	A_g	336	316	0.00
7	A_u	976	918	0.00
8	A_u	417	392	0.00
9	B_1g	849	799	0.00
10	B_1u	3266	3071	1.24
11	B_1u	1539	1447	99.70
12	B_1u	1140	1072	83.96
13	B_1u	1032	971	42.30
14	B_1u	565	532	24.10
15	B_2g	941	885	0.00
16	B_2g	637	599	0.00
17	B_2g	303	285	0.00
18	B_2u	3282	3086	1.43
19	B_2u	1446	1360	5.55
20	B_2u	1278	1202	0.00
21	B_2u	1127	1060	5.95
22	B_2u	222	208	0.91
23	B_3g	3267	3072	0.00
24	B_3g	1659	1560	0.00
25	B_3g	1319	1240	0.00
26	B_3g	643	604	0.00
27	B_3g	355	334	0.00
28	B_3u	839	789	48.80
29	B_3u	492	462	15.53
30	B_3u	104	98	0.42

Atom	y (Å)	z (Å)
C1	0.000	1.393
C2	0.000	-1.393
C3	1.218	0.701
C4	-1.218	0.701
C5	-1.218	-0.701
C6	1.218	-0.701
Cl7	0.000	3.140
Cl8	0.000	-3.140
H9	2.159	1.252
H10	-2.159	1.252
H11	-2.159	-1.252
H12	2.159	-1.252

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7859	1.4008	1.4008	2.4222	2.4222	1.7469	4.5328	2.1638	2.1638	3.4144	3.4144
C2	2.7859		2.4222	2.4222	1.4008	1.4008	4.5328	1.7469	3.4144	3.4144	2.1638	2.1638
C3	1.4008	2.4222		2.4357	2.8102	1.4016	2.7262	4.0291	1.0909	3.4218	3.9011	2.1679
C4	1.4008	2.4222	2.4357		1.4016	2.8102	2.7262	4.0291	3.4218	1.0909	2.1679	3.9011
C5	2.4222	1.4008	2.8102	1.4016		2.4357	4.0291	2.7262	3.9011	2.1679	1.0909	3.4218
C6	2.4222	1.4008	1.4016	2.8102	2.4357		4.0291	2.7262	2.1679	3.9011	3.4218	1.0909
Cl7	1.7469	4.5328	2.7262	2.7262	4.0291	4.0291		6.2798	2.8682	2.8682	4.8940	4.8940
Cl8	4.5328	1.7469	4.0291	4.0291	2.7262	2.7262	6.2798		4.8940	4.8940	2.8682	2.8682
H9	2.1638	3.4144	1.0909	3.4218	3.9011	2.1679	2.8682	4.8940		4.3185	4.9920	2.5041
H10	2.1638	3.4144	3.4218	1.0909	2.1679	3.9011	2.8682	4.8940	4.3185		2.5041	4.9920
H11	3.4144	2.1638	3.9011	2.1679	1.0909	3.4218	4.8940	2.8682	4.9920	2.5041		4.3185
H12	3.4144	2.1638	2.1679	3.9011	3.4218	1.0909	4.8940	2.8682	2.5041	4.9920	4.3185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.611	C1	C3	H9	120.036
C1	C4	C5	119.611	C1	C4	H10	120.036
C2	C5	C4	119.611	C2	C5	H11	120.036
C2	C6	C3	119.611	C2	C6	H12	120.036
C3	C1	C4	120.777	C3	C1	Cl7	119.611
C3	C6	H12	120.352	C4	C1	Cl7	119.611
C4	C5	H11	120.352	C5	C2	C6	120.777
C5	C2	Cl8	119.611	C5	C4	H10	120.352
C6	C2	Cl8	119.611	C6	C3	H9	120.352

All results from a given calculation for C₆H₄Cl₂ (1,4-dichlorobenzene)

using model chemistry: MP3=FULL/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H4Cl2 (1,4-dichlorobenzene)

using model chemistry: MP3=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₄Cl₂ (1,4-dichlorobenzene)